ethane;1-ethyl-N-[2-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]oxyprop-2-enyl]piperidin-4-amine

C20H36N2O — CID 143586095

IUPACethane;1-ethyl-N-[2-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]oxyprop-2-enyl]piperidin-4-amine
SMILESC=C(CNC1CCN(CC)CC1)OC(=C)/C(C)=C/C=C\C.CC
InChIInChI=1S/C18H30N2O.C2H6/c1-6-8-9-15(3)17(5)21-16(4)14-19-18-10-12-20(7-2)13-11-18;1-2/h6,8-9,18-19H,4-5,7,10-14H2,1-3H3;1-2H3/b8-6-,15-9+;
InChIKeyDDUKJSXRVDMZGA-JBRUHATBSA-N
MW320.52 g/mol
LogP4.65
Rot. Bonds8

About ethane;1-ethyl-N-[2-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]oxyprop-2-enyl]piperidin-4-amine

ethane;1-ethyl-N-[2-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]oxyprop-2-enyl]piperidin-4-amine (PubChem CID 143586095) has the molecular formula C20H36N2O and a molecular weight of 320.52 g/mol. Its IUPAC name is ethane;1-ethyl-N-[2-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]oxyprop-2-enyl]piperidin-4-amine.

Molecular Properties

Compound Nameethane;1-ethyl-N-[2-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]oxyprop-2-enyl]piperidin-4-amine
PubChem CID143586095
Molecular FormulaC20H36N2O
Molecular Weight320.52 g/mol
Exact Mass320.28
IUPAC Nameethane;1-ethyl-N-[2-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]oxyprop-2-enyl]piperidin-4-amine
SMILESC=C(CNC1CCN(CC)CC1)OC(=C)/C(C)=C/C=C\C.CC
InChIInChI=1S/C18H30N2O.C2H6/c1-6-8-9-15(3)17(5)21-16(4)14-19-18-10-12-20(7-2)13-11-18;1-2/h6,8-9,18-19H,4-5,7,10-14H2,1-3H3;1-2H3/b8-6-,15-9+;
InChIKeyDDUKJSXRVDMZGA-JBRUHATBSA-N
XLogP4.65
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[(3Z,4Z)-3-ethylidene-6-methoxyhepta-4,6-dienyl]-N-methylpiperidin-4-amine
CID 129045607
1-[(3E,4Z)-3-butan-2-ylidene-6-methoxyhepta-4,6-dien-2-yl]piperidin-4-amine
CID 143623116
1-ethyl-N-[2-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]oxyprop-2-enyl]piperidin-4-amine
CID 143586096

Frequently Asked Questions

What is the IUPAC name of ethane;1-ethyl-N-[2-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]oxyprop-2-enyl]piperidin-4-amine?
The IUPAC name of ethane;1-ethyl-N-[2-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]oxyprop-2-enyl]piperidin-4-amine (CID 143586095) is ethane;1-ethyl-N-[2-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]oxyprop-2-enyl]piperidin-4-amine.
What is the SMILES notation for ethane;1-ethyl-N-[2-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]oxyprop-2-enyl]piperidin-4-amine?
The canonical SMILES for ethane;1-ethyl-N-[2-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]oxyprop-2-enyl]piperidin-4-amine is C=C(CNC1CCN(CC)CC1)OC(=C)/C(C)=C/C=C\C.CC.
What is the InChIKey of ethane;1-ethyl-N-[2-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]oxyprop-2-enyl]piperidin-4-amine?
The InChIKey is DDUKJSXRVDMZGA-JBRUHATBSA-N. The full InChI is InChI=1S/C18H30N2O.C2H6/c1-6-8-9-15(3)17(5)21-16(4)14-19-18-10-12-20(7-2)13-11-18;1-2/h6,8-9,18-19H,4-5,7,10-14H2,1-3H3;1-2H3/b8-6-,15-9+;.
What are the key properties of ethane;1-ethyl-N-[2-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]oxyprop-2-enyl]piperidin-4-amine?
ethane;1-ethyl-N-[2-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]oxyprop-2-enyl]piperidin-4-amine has a molecular weight of 320.52 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-ethyl-N-[2-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]oxyprop-2-enyl]piperidin-4-amine is sourced from PubChem (CID 143586095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).